CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09374 (8979)

Formula C₄₃H₄₉N₂O₆S₂

MW 753.99

InChIKey BDBMLMBYCXNVMC-KDTFMLJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 102

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 107

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 8.04

logP 11.2409

PSA 141.1

MR 227.688

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.72362

PM7_Total_Energy_ev -8433.81571

PM7_Electronic_Energy_ev -98022.33335

PM7_Dipole_Debye 11.83789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev -4.224

PM7_COSMO_Area_square_ang 710.09

PM7_COSMO_Volue_cubic_ang 931.32

PM7_Electron_Affinity_ev 4.224

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 5.363

PM7_Global_Hardness_ev 2.6815

PM7_Global_Softness_ev 0.37292560134253216

PM7_Chemical_Potential_ev -6.9055

PM7_Electronigativity_ev 6.9055

PM7_Back_Donation_Energy_ev -0.670375

PM7_Electrophilicity_ev 8.891652107029648

OPENEYE_Name 4-[(2~{Z})-2-[(2~{E},4~{E},6~{E})-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-benzo[e]indol-3-yl]butane-1-sulfonic acid

SMILES c1ccc2c(c1)ccc3c2C(C(=CC=CC=CC=CC4=[N+](c5ccc6ccccc6c5C4(C)C)CCCCS(=O)(=O)O)N3CCCCS(=O)(=O)O)(C)C

Canonical_SMILES OS(=O)(=O)CCCCN1c2ccc3c(c2C(/C/1=C/C=C/C=C/C=C/C1=[N](CCCCS(=O)(=O)O)c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3

InChI 1/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1/fC43H49N2O6S2/h46,49H/q+1

InChI_3D 1S/C43H49N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H,46,47,48)(H,49,50,51)/b6-5+,9-7+,22-8+,39-23-

AuxInfo 1/2/N:32,33,34,35,29,27,28,25,26,1,2,3,4,36,37,38,39,5,6,7,8,23,24,9,10,11,12,40,41,42,43,13,14,15,16,19,20,21,22,17,18,30,31,44,45,46,47,50,48,49,51,52,53/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47,48,49,50,51)(52,53)/F:32,33,34,35,29,27,28,25,26,1,2,3,4,36,37,38,39,5,6,7,8,23,24,9,10,11,12,40,41,42,43,13,14,15,16,19,20,21,22,17,18,30,31,44,45,50,46,47,51,48,49,52,53/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,49)(47,48,50,51)(52,53)/CRV:45+1,48-1,52.6,53.6/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16;s11d17;s12d18;;;w21;s22;s23;w24;w25;s26;s27w28;s17s21;s18s22;s30;s30;s31;s31;;;s36;s37;s36;s37;s38;s39;s19s21s40;s20d22s41;;;;;;;s42d46d47s50;s43d48d49s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;/rC:;3.5003,15.4327,0;0,1.0056,0;4.3712,14.9299,0;.8679,-.4978,0;2.6352,14.9299,0;.8679,1.5134,0;4.377,13.9243,0;2.6038,-.4989,0;1.7663,13.4272,0;3.4748,.0022,0;1.7648,12.4223,0;1.7371,0,0;2.6317,13.9283,0;1.7358,1.0056,0;3.5033,13.4266,0;2.6012,1.5124,0;3.5095,12.4238,0;3.4726,1.0054,0;2.6347,11.9226,0;3.817,2.5999,0;3.8434,10.8271,0;4.6969,4.1126,0;4.7135,9.3088,0;4.1996,4.9803,0;4.2107,8.4443,0;4.7024,5.8447,0;4.708,7.5767,0;4.2052,6.7123,0;2.814,2.4976,0;4.2563,11.7469,0;1.8198,2.6053,0;2.8171,3.4976,0;4.8467,12.554,0;5.7691,10.8671,0;6.1789,1.2552,0;1.4979,9.454,0;7.1564,1.044,0;.8263,8.7131,0;5.2015,1.4663,0;2.1695,10.1949,0;8.1338,.8329,0;.1547,7.9721,0;4.224,1.6775,0;2.8411,10.9358,0;9.3224,1.5992,0;8.9001,-.3557,0;.224,6.5596,0;-1.2578,7.9028,0;10.0887,.4106,0;-1.1885,6.4903,0;9.1113,.6217,0;-.5169,7.2312,0;-.4327,-.2506,0;3.4996,15.9327,0;-.4337,1.2543,0;4.8035,15.1811,0;.8677,-.9978,0;2.2023,15.1801,0;.8679,2.0134,0;4.81,13.6743,0;2.6037,-.9989,0;1.3333,13.6772,0;3.9079,-.2477,0;1.3319,12.1722,0;5.1969,4.111,0;5.2135,9.3072,0;3.6996,4.9819,0;3.7107,8.4459,0;5.2024,5.8431,0;5.208,7.5751,0;3.7052,6.7139,0;1.766,2.1082,0;1.8737,3.1024,0;1.3227,2.6592,0;3.3171,3.496,0;2.3172,3.4992,0;2.8187,3.9976,0;4.4431,12.8492,0;5.2502,12.2588,0;5.1419,12.9576,0;6.0204,11.2993,0;5.5177,10.4349,0;6.2013,10.6157,0;6.0733,.7665,0;6.2845,1.7439,0;1.1274,9.7898,0;1.8683,9.1182,0;7.2619,1.5328,0;7.0508,.5553,0;1.1967,8.3773,0;.4558,9.0488,0;5.0959,.9776,0;5.307,1.9551,0;1.799,10.5307,0;2.5399,9.8591,0;8.2394,1.3216,0;8.0282,.3442,0;.5252,7.6363,0;-.2158,8.3079,0;10.4245,.7811,0;-1.0355,6.0142,0;

Duplicates DB09374

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09374.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09374.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09374.sdf

Formula	C₄₃H₄₉N₂O₆S₂
MW	753.99
InChIKey	BDBMLMBYCXNVMC-KDTFMLJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	102
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	107
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	8.04
logP	11.2409
PSA	141.1
MR	227.688
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.72362
PM7_Total_Energy_ev	-8433.81571
PM7_Electronic_Energy_ev	-98022.33335
PM7_Dipole_Debye	11.83789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	-4.224
PM7_COSMO_Area_square_ang	710.09
PM7_COSMO_Volue_cubic_ang	931.32
PM7_Electron_Affinity_ev	4.224
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	5.363
PM7_Global_Hardness_ev	2.6815
PM7_Global_Softness_ev	0.37292560134253216
PM7_Chemical_Potential_ev	-6.9055
PM7_Electronigativity_ev	6.9055
PM7_Back_Donation_Energy_ev	-0.670375
PM7_Electrophilicity_ev	8.891652107029648
OPENEYE_Name	4-[(2~{Z})-2-[(2~{E},4~{E},6~{E})-7-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-benzo[e]indol-3-yl]butane-1-sulfonic acid
SMILES	c1ccc2c(c1)ccc3c2C(C(=CC=CC=CC=CC4=[N+](c5ccc6ccccc6c5C4(C)C)CCCCS(=O)(=O)O)N3CCCCS(=O)(=O)O)(C)C
Canonical_SMILES	OS(=O)(=O)CCCCN1c2ccc3c(c2C(/C/1=C/C=C/C=C/C=C/C1=[N](CCCCS(=O)(=O)O)c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3
InChI	1/C43H48N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51)/p+1/fC43H49N2O6S2/h46,49H/q+1
InChI_3D	1S/C43H49N2O6S2/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51/h5-13,18-27H,14-17,28-31H2,1-4H3,(H,46,47,48)(H,49,50,51)/b6-5+,9-7+,22-8+,39-23-
AuxInfo	1/2/N:32,33,34,35,29,27,28,25,26,1,2,3,4,36,37,38,39,5,6,7,8,23,24,9,10,11,12,40,41,42,43,13,14,15,16,19,20,21,22,17,18,30,31,44,45,46,47,50,48,49,51,52,53/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,47,48,49,50,51)(52,53)/F:32,33,34,35,29,27,28,25,26,1,2,3,4,36,37,38,39,5,6,7,8,23,24,9,10,11,12,40,41,42,43,13,14,15,16,19,20,21,22,17,18,30,31,44,45,50,46,47,51,48,49,52,53/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43)(44,45)(46,49)(47,48,50,51)(52,53)/CRV:45+1,48-1,52.6,53.6/rA:102nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;d9;d10;d5s9;d6s10;d7s13;d8s14;s15;s16;s11d17;s12d18;;;w21;s22;s23;w24;w25;s26;s27w28;s17s21;s18s22;s30;s30;s31;s31;;;s36;s37;s36;s37;s38;s39;s19s21s40;s20d22s41;;;;;;;s42d46d47s50;s43d48d49s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s24;s25;s26;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;/rC:;3.5003,15.4327,0;0,1.0056,0;4.3712,14.9299,0;.8679,-.4978,0;2.6352,14.9299,0;.8679,1.5134,0;4.377,13.9243,0;2.6038,-.4989,0;1.7663,13.4272,0;3.4748,.0022,0;1.7648,12.4223,0;1.7371,0,0;2.6317,13.9283,0;1.7358,1.0056,0;3.5033,13.4266,0;2.6012,1.5124,0;3.5095,12.4238,0;3.4726,1.0054,0;2.6347,11.9226,0;3.817,2.5999,0;3.8434,10.8271,0;4.6969,4.1126,0;4.7135,9.3088,0;4.1996,4.9803,0;4.2107,8.4443,0;4.7024,5.8447,0;4.708,7.5767,0;4.2052,6.7123,0;2.814,2.4976,0;4.2563,11.7469,0;1.8198,2.6053,0;2.8171,3.4976,0;4.8467,12.554,0;5.7691,10.8671,0;6.1789,1.2552,0;1.4979,9.454,0;7.1564,1.044,0;.8263,8.7131,0;5.2015,1.4663,0;2.1695,10.1949,0;8.1338,.8329,0;.1547,7.9721,0;4.224,1.6775,0;2.8411,10.9358,0;9.3224,1.5992,0;8.9001,-.3557,0;.224,6.5596,0;-1.2578,7.9028,0;10.0887,.4106,0;-1.1885,6.4903,0;9.1113,.6217,0;-.5169,7.2312,0;-.4327,-.2506,0;3.4996,15.9327,0;-.4337,1.2543,0;4.8035,15.1811,0;.8677,-.9978,0;2.2023,15.1801,0;.8679,2.0134,0;4.81,13.6743,0;2.6037,-.9989,0;1.3333,13.6772,0;3.9079,-.2477,0;1.3319,12.1722,0;5.1969,4.111,0;5.2135,9.3072,0;3.6996,4.9819,0;3.7107,8.4459,0;5.2024,5.8431,0;5.208,7.5751,0;3.7052,6.7139,0;1.766,2.1082,0;1.8737,3.1024,0;1.3227,2.6592,0;3.3171,3.496,0;2.3172,3.4992,0;2.8187,3.9976,0;4.4431,12.8492,0;5.2502,12.2588,0;5.1419,12.9576,0;6.0204,11.2993,0;5.5177,10.4349,0;6.2013,10.6157,0;6.0733,.7665,0;6.2845,1.7439,0;1.1274,9.7898,0;1.8683,9.1182,0;7.2619,1.5328,0;7.0508,.5553,0;1.1967,8.3773,0;.4558,9.0488,0;5.0959,.9776,0;5.307,1.9551,0;1.799,10.5307,0;2.5399,9.8591,0;8.2394,1.3216,0;8.0282,.3442,0;.5252,7.6363,0;-.2158,8.3079,0;10.4245,.7811,0;-1.0355,6.0142,0;
Duplicates	DB09374
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09374.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09374.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09374.sdf