CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194748_p7 (2537382)

Formula C₃₇H₄₆N₇O₈S₂

MW 780.93

InChIKey XGGQQFHSICPQPI-XWZHKSMUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 15

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.79

logP 6.291

PSA 223.71

MR 215.138

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.59016

PM7_Total_Energy_ev -9178.06537

PM7_Electronic_Energy_ev -108885.7555

PM7_Dipole_Debye 42.02866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.056

PM7_LUMO_Energy_ev -4.009

PM7_COSMO_Area_square_ang 679.03

PM7_COSMO_Volue_cubic_ang 897.97

PM7_Electron_Affinity_ev 4.009

PM7_Ionization_Energy_ev 10.056

PM7_Energy_Gap_ev 6.047

PM7_Global_Hardness_ev 3.0235

PM7_Global_Softness_ev 0.330742516950554

PM7_Chemical_Potential_ev -7.0325

PM7_Electronigativity_ev 7.0325

PM7_Back_Donation_Energy_ev -0.755875

PM7_Electrophilicity_ev 8.178610261286588

OPENEYE_Name ~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]-4-(4-ethylpiperazin-1-ium-1-yl)butanamide

SMILES c1ccc2c(c1)c(ccc2N(CC(=O)N)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCC[NH+]5CCN(CC5)CC

Canonical_SMILES CCN1CC[NH+](CC1)CCCC(=O)Nc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)N)CC(=O)N

InChI 1/C37H45N7O8S2/c1-3-41-21-23-42(24-22-41)20-6-9-37(47)40-27-10-14-29(15-11-27)53(48,49)43(25-35(38)45)33-18-19-34(32-8-5-4-7-31(32)33)44(26-36(39)46)54(50,51)30-16-12-28(52-2)13-17-30/h4-5,7-8,10-19H,3,6,9,20-26H2,1-2H3,(H2,38,45)(H2,39,46)(H,40,47)/p+1/fC37H46N7O8S2/h40,42H,38-39H2/q+1

InChI_3D 1S/C37H45N7O8S2/c1-3-41-21-23-42(24-22-41)20-6-9-37(47)40-27-10-14-29(15-11-27)53(48,49)43(25-35(38)45)33-18-19-34(32-8-5-4-7-31(32)33)44(26-36(39)46)54(50,51)30-16-12-28(52-2)13-17-30/h4-5,7-8,10-19H,3,6,9,20-26H2,1-2H3,(H2,38,45)(H2,39,46)(H,40,47)/p+1

AuxInfo 1/1/N:30,31,36,1,2,35,3,4,32,7,8,9,10,11,12,13,14,5,6,37,26,27,28,29,33,34,17,20,21,22,15,16,18,19,24,25,23,40,41,42,38,39,43,44,46,47,45,48,49,50,51,52,53,54/E:(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(48,49)(50,51)/F:m/E:m/CRV:53.6,54.6/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;d7;s8;d9;s10;d3;d4s15;s7d8;d5s15;d6s16;s9d10;s11d12;s13d14;;;;;;s26;s27;;;s23;s24;s25;s32;s30;s35;s26s27s36;s28s29s37;s24;s25;s17s23;s18s33;s19s34;d23;d24;d25;;;;;s20s31;s21s43d48d49;s22s44d50d51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s40;s41;s41;s42;s39;/rC:-8.1619,5.8437,0;-9.152,5.667,0;-7.8243,6.7856,0;-9.8043,6.4322,0;-8.7745,9.2641,0;-9.7643,9.0861,0;-4.8056,5.5563,0;-3.4786,6.6741,0;-13.4385,11.0679,0;-14.7623,9.9464,0;-5.4532,6.3251,0;-4.1262,7.4429,0;-12.7887,10.3009,0;-14.1125,9.1794,0;-8.467,7.5538,0;-9.4569,7.3758,0;-3.8216,5.7347,0;-8.1282,8.4947,0;-10.1077,8.1388,0;-14.422,10.8867,0;-5.1168,7.2722,0;-13.1225,9.3528,0;-2.1928,5.1454,0;-5.7249,10.6826,0;-12.5049,5.9442,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;-16.0523,11.4714,0;-1.5486,4.3806,0;-6.0651,9.7422,0;-12.1673,6.8855,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-4.7404,10.8581,0;-11.8585,5.1812,0;-3.1773,4.9699,0;-6.4053,8.8019,0;-11.8297,7.8268,0;-1.8526,6.0858,0;-6.3692,11.4474,0;-13.4888,5.7659,0;-6.5259,7.3928,0;-4.9963,8.6813,0;-11.7131,9.2362,0;-13.2391,7.9434,0;-15.0684,11.6497,0;-5.7611,8.0371,0;-12.4761,8.5898,0;-7.8392,5.4618,0;-9.3207,5.1964,0;-7.332,6.8732,0;-10.2966,6.3444,0;-8.6044,9.7343,0;-10.0866,9.4684,0;-4.975,5.0859,0;-2.9863,6.7611,0;-13.2704,11.5388,0;-15.2544,9.858,0;-5.9452,6.2358,0;-3.9548,7.9125,0;-12.297,10.3915,0;-14.2827,8.7093,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-2.4976,0;.3674,-2.4976,0;.8674,-2.9976,0;-15.9632,10.9795,0;-16.1415,11.9634,0;-16.5443,11.3823,0;-1.1662,4.7027,0;-1.931,4.0585,0;-5.5949,9.5721,0;-6.5353,9.9123,0;-12.6379,7.0543,0;-11.6966,6.7167,0;-.5219,3.9379,0;-1.2867,3.2937,0;1.3674,-1.4976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-4.4183,10.4757,0;-4.5703,11.3283,0;-11.3665,5.2703,0;-12.0272,4.7105,0;-3.3474,4.4997,0;1.1895,1.895,0;

Duplicates CHEMBL5194748_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p7.sdf

Formula	C₃₇H₄₆N₇O₈S₂
MW	780.93
InChIKey	XGGQQFHSICPQPI-XWZHKSMUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	15
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.79
logP	6.291
PSA	223.71
MR	215.138
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.59016
PM7_Total_Energy_ev	-9178.06537
PM7_Electronic_Energy_ev	-108885.7555
PM7_Dipole_Debye	42.02866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.056
PM7_LUMO_Energy_ev	-4.009
PM7_COSMO_Area_square_ang	679.03
PM7_COSMO_Volue_cubic_ang	897.97
PM7_Electron_Affinity_ev	4.009
PM7_Ionization_Energy_ev	10.056
PM7_Energy_Gap_ev	6.047
PM7_Global_Hardness_ev	3.0235
PM7_Global_Softness_ev	0.330742516950554
PM7_Chemical_Potential_ev	-7.0325
PM7_Electronigativity_ev	7.0325
PM7_Back_Donation_Energy_ev	-0.755875
PM7_Electrophilicity_ev	8.178610261286588
OPENEYE_Name	~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]-4-(4-ethylpiperazin-1-ium-1-yl)butanamide
SMILES	c1ccc2c(c1)c(ccc2N(CC(=O)N)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CCC[NH+]5CCN(CC5)CC
Canonical_SMILES	CCN1CC[NH+](CC1)CCCC(=O)Nc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)N)CC(=O)N
InChI	1/C37H45N7O8S2/c1-3-41-21-23-42(24-22-41)20-6-9-37(47)40-27-10-14-29(15-11-27)53(48,49)43(25-35(38)45)33-18-19-34(32-8-5-4-7-31(32)33)44(26-36(39)46)54(50,51)30-16-12-28(52-2)13-17-30/h4-5,7-8,10-19H,3,6,9,20-26H2,1-2H3,(H2,38,45)(H2,39,46)(H,40,47)/p+1/fC37H46N7O8S2/h40,42H,38-39H2/q+1
InChI_3D	1S/C37H45N7O8S2/c1-3-41-21-23-42(24-22-41)20-6-9-37(47)40-27-10-14-29(15-11-27)53(48,49)43(25-35(38)45)33-18-19-34(32-8-5-4-7-31(32)33)44(26-36(39)46)54(50,51)30-16-12-28(52-2)13-17-30/h4-5,7-8,10-19H,3,6,9,20-26H2,1-2H3,(H2,38,45)(H2,39,46)(H,40,47)/p+1
AuxInfo	1/1/N:30,31,36,1,2,35,3,4,32,7,8,9,10,11,12,13,14,5,6,37,26,27,28,29,33,34,17,20,21,22,15,16,18,19,24,25,23,40,41,42,38,39,43,44,46,47,45,48,49,50,51,52,53,54/E:(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(48,49)(50,51)/F:m/E:m/CRV:53.6,54.6/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;d7;s8;d9;s10;d3;d4s15;s7d8;d5s15;d6s16;s9d10;s11d12;s13d14;;;;;;s26;s27;;;s23;s24;s25;s32;s30;s35;s26s27s36;s28s29s37;s24;s25;s17s23;s18s33;s19s34;d23;d24;d25;;;;;s20s31;s21s43d48d49;s22s44d50d51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s40;s41;s41;s42;s39;/rC:-8.1619,5.8437,0;-9.152,5.667,0;-7.8243,6.7856,0;-9.8043,6.4322,0;-8.7745,9.2641,0;-9.7643,9.0861,0;-4.8056,5.5563,0;-3.4786,6.6741,0;-13.4385,11.0679,0;-14.7623,9.9464,0;-5.4532,6.3251,0;-4.1262,7.4429,0;-12.7887,10.3009,0;-14.1125,9.1794,0;-8.467,7.5538,0;-9.4569,7.3758,0;-3.8216,5.7347,0;-8.1282,8.4947,0;-10.1077,8.1388,0;-14.422,10.8867,0;-5.1168,7.2722,0;-13.1225,9.3528,0;-2.1928,5.1454,0;-5.7249,10.6826,0;-12.5049,5.9442,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.4976,0;-16.0523,11.4714,0;-1.5486,4.3806,0;-6.0651,9.7422,0;-12.1673,6.8855,0;-.9043,3.6158,0;.8674,-1.4976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-4.7404,10.8581,0;-11.8585,5.1812,0;-3.1773,4.9699,0;-6.4053,8.8019,0;-11.8297,7.8268,0;-1.8526,6.0858,0;-6.3692,11.4474,0;-13.4888,5.7659,0;-6.5259,7.3928,0;-4.9963,8.6813,0;-11.7131,9.2362,0;-13.2391,7.9434,0;-15.0684,11.6497,0;-5.7611,8.0371,0;-12.4761,8.5898,0;-7.8392,5.4618,0;-9.3207,5.1964,0;-7.332,6.8732,0;-10.2966,6.3444,0;-8.6044,9.7343,0;-10.0866,9.4684,0;-4.975,5.0859,0;-2.9863,6.7611,0;-13.2704,11.5388,0;-15.2544,9.858,0;-5.9452,6.2358,0;-3.9548,7.9125,0;-12.297,10.3915,0;-14.2827,8.7093,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,-2.4976,0;.3674,-2.4976,0;.8674,-2.9976,0;-15.9632,10.9795,0;-16.1415,11.9634,0;-16.5443,11.3823,0;-1.1662,4.7027,0;-1.931,4.0585,0;-5.5949,9.5721,0;-6.5353,9.9123,0;-12.6379,7.0543,0;-11.6966,6.7167,0;-.5219,3.9379,0;-1.2867,3.2937,0;1.3674,-1.4976,0;.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-4.4183,10.4757,0;-4.5703,11.3283,0;-11.3665,5.2703,0;-12.0272,4.7105,0;-3.3474,4.4997,0;1.1895,1.895,0;
Duplicates	CHEMBL5194748_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194748_p7.sdf