CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15193_p7 (12298)

Formula C₄₂H₆₂N₂O₄S

MW 691.02

InChIKey XDMUFNNPLXHNKA-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 118

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.91

logP 8.1006

PSA 99.67

MR 207.798

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.98448

PM7_Total_Energy_ev -7723.00269

PM7_Electronic_Energy_ev -96455.21739

PM7_Dipole_Debye 70.72926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.034

PM7_LUMO_Energy_ev -2.352

PM7_COSMO_Area_square_ang 654.63

PM7_COSMO_Volue_cubic_ang 884.03

PM7_Electron_Affinity_ev 2.352

PM7_Ionization_Energy_ev 6.034

PM7_Energy_Gap_ev 3.682

PM7_Global_Hardness_ev 1.841

PM7_Global_Softness_ev 0.5431830526887561

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -0.46025

PM7_Electrophilicity_ev 4.77491825095057

OPENEYE_Name 4-[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-3~{a}-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylammonio]-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},11,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

SMILES c1cc(ccc1C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CCN7CCS(=O)(=O)CC7)C)C)C)C(=O)[O-]

Canonical_SMILES CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC=C(C1(C)C)c1ccc(cc1)C(=O)O)[NH2+]CCN1CCS(=O)(=O)CC1

InChI 1/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/f/h43H

InChI_3D 1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/p+1/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1

AuxInfo 1/1/N:9,35,36,37,38,39,40,1,2,3,4,14,15,13,7,16,12,17,19,18,20,42,41,21,22,23,24,11,5,6,25,8,26,27,28,29,10,30,31,32,33,34,44,43,45,48,46,47,49/E:(3,4)(8,9)(10,11)(24,25)(26,27)(45,46)(47,48)/F:m/E:m/CRV:49.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s6;d9;s7;;;s14;;s16;;s13;s18;;;s21;s22;s11s13;s14;s16;s15;s25s26;s8s27;s12s27s28;s18s26;s17s28s32;s19s20s29;s11;s30;s30;s31;s32;s33;;s41;s21s22s41;s34s42;d10;;;s10;s23s24d46d47;s1;s2;s3;s4;s7;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s44;s44;/rC:-5.1904,-11.7916,0;-6.2102,-10.388,0;-6.0037,-12.3824,0;-7.0235,-10.9788,0;-5.2979,-10.7974,0;-6.9243,-11.979,0;-2.9685,-10.1755,0;-3.8821,-9.7687,0;3.6727,-6.2689,0;-7.7333,-12.5668,0;2.8637,-6.8567,0;-2.1595,-9.5877,0;2.4502,-5.5839,0;.2675,-7.8243,0;-.5415,-8.4121,0;-3.2821,-7.1919,0;-2.4731,-6.6041,0;-.8551,-5.4286,0;1.781,-4.8408,0;-.046,-4.8408,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9502,-6.4499,0;.163,-6.8298,0;-3.1776,-8.1864,0;-1.455,-8.0054,0;.972,-6.242,0;-3.9866,-8.7742,0;-2.264,-8.5932,0;-.7505,-6.4231,0;-1.5595,-7.0109,0;.8675,-5.2475,0;2.9683,-7.8512,0;-4.9479,-9.0498,0;-4.7537,-7.2013,0;-3.6798,-9.6218,0;-.646,-7.4176,0;-2.3686,-7.5986,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;-8.6469,-12.1601,0;.2232,2.2777,0;1.5118,2.2777,0;-7.6288,-13.5613,0;.8675,1.5129,0;-4.7334,-11.9943,0;-6.2618,-9.8906,0;-5.9499,-12.8795,0;-7.4796,-10.7741,0;-2.9163,-10.6727,0;4.1295,-6.4723,0;3.6205,-5.7716,0;-1.6789,-9.4499,0;-1.9403,-10.0371,0;2.7847,-5.2123,0;2.8547,-5.8778,0;.7482,-7.6865,0;.4867,-8.2737,0;-.1818,-8.7594,0;-.8211,-8.8266,0;-3.7627,-7.3297,0;-3.5013,-6.7425,0;-2.8328,-6.2568,0;-2.1935,-6.1896,0;-1.3357,-5.5664,0;-1.0742,-4.9792,0;1.531,-4.4078,0;2.1856,-4.5469,0;-.4057,-4.4934,0;.2336,-4.4263,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7957,-6.9255,0;.1108,-6.3325,0;-3.1253,-8.6837,0;-1.4028,-8.5026,0;1.076,-6.7311,0;2.471,-7.9035,0;3.0205,-8.3485,0;3.4655,-7.7989,0;-4.81,-9.5305,0;-5.0857,-8.5692,0;-5.4285,-9.1877,0;-5.2031,-7.4205,0;-4.3043,-6.9821,0;-4.9729,-6.7519,0;-3.3859,-10.0263,0;-3.9737,-9.2173,0;-4.0843,-9.9157,0;-1.1433,-7.4699,0;-.1487,-7.3653,0;-.5937,-7.9149,0;-2.6625,-7.1941,0;-2.0747,-8.0032,0;-2.7731,-7.8925,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-3.4975,0;1.3675,-3.4975,0;

Duplicates DB15193_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p7.sdf

Formula	C₄₂H₆₂N₂O₄S
MW	691.02
InChIKey	XDMUFNNPLXHNKA-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	118
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.91
logP	8.1006
PSA	99.67
MR	207.798
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.98448
PM7_Total_Energy_ev	-7723.00269
PM7_Electronic_Energy_ev	-96455.21739
PM7_Dipole_Debye	70.72926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.034
PM7_LUMO_Energy_ev	-2.352
PM7_COSMO_Area_square_ang	654.63
PM7_COSMO_Volue_cubic_ang	884.03
PM7_Electron_Affinity_ev	2.352
PM7_Ionization_Energy_ev	6.034
PM7_Energy_Gap_ev	3.682
PM7_Global_Hardness_ev	1.841
PM7_Global_Softness_ev	0.5431830526887561
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-0.46025
PM7_Electrophilicity_ev	4.77491825095057
OPENEYE_Name	4-[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-3~{a}-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylammonio]-1-isopropenyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},11,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
SMILES	c1cc(ccc1C2=CCC3(C(C2(C)C)CCC4(C3CCC5C4(CCC6(C5C(CC6)C(=C)C)[NH2+]CCN7CCS(=O)(=O)CC7)C)C)C)C(=O)[O-]
Canonical_SMILES	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CC=C(C1(C)C)c1ccc(cc1)C(=O)O)[NH2+]CCN1CCS(=O)(=O)CC1
InChI	1/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/f/h43H
InChI_3D	1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/p+1/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
AuxInfo	1/1/N:9,35,36,37,38,39,40,1,2,3,4,14,15,13,7,16,12,17,19,18,20,42,41,21,22,23,24,11,5,6,25,8,26,27,28,29,10,30,31,32,33,34,44,43,45,48,46,47,49/E:(3,4)(8,9)(10,11)(24,25)(26,27)(45,46)(47,48)/F:m/E:m/CRV:49.6/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;s6;d9;s7;;;s14;;s16;;s13;s18;;;s21;s22;s11s13;s14;s16;s15;s25s26;s8s27;s12s27s28;s18s26;s17s28s32;s19s20s29;s11;s30;s30;s31;s32;s33;;s41;s21s22s41;s34s42;d10;;;s10;s23s24d46d47;s1;s2;s3;s4;s7;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s44;s44;/rC:-5.1904,-11.7916,0;-6.2102,-10.388,0;-6.0037,-12.3824,0;-7.0235,-10.9788,0;-5.2979,-10.7974,0;-6.9243,-11.979,0;-2.9685,-10.1755,0;-3.8821,-9.7687,0;3.6727,-6.2689,0;-7.7333,-12.5668,0;2.8637,-6.8567,0;-2.1595,-9.5877,0;2.4502,-5.5839,0;.2675,-7.8243,0;-.5415,-8.4121,0;-3.2821,-7.1919,0;-2.4731,-6.6041,0;-.8551,-5.4286,0;1.781,-4.8408,0;-.046,-4.8408,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9502,-6.4499,0;.163,-6.8298,0;-3.1776,-8.1864,0;-1.455,-8.0054,0;.972,-6.242,0;-3.9866,-8.7742,0;-2.264,-8.5932,0;-.7505,-6.4231,0;-1.5595,-7.0109,0;.8675,-5.2475,0;2.9683,-7.8512,0;-4.9479,-9.0498,0;-4.7537,-7.2013,0;-3.6798,-9.6218,0;-.646,-7.4176,0;-2.3686,-7.5986,0;.8675,-1.4975,0;.8675,-2.4975,0;.8675,-.4975,0;.8675,-3.4975,0;-8.6469,-12.1601,0;.2232,2.2777,0;1.5118,2.2777,0;-7.6288,-13.5613,0;.8675,1.5129,0;-4.7334,-11.9943,0;-6.2618,-9.8906,0;-5.9499,-12.8795,0;-7.4796,-10.7741,0;-2.9163,-10.6727,0;4.1295,-6.4723,0;3.6205,-5.7716,0;-1.6789,-9.4499,0;-1.9403,-10.0371,0;2.7847,-5.2123,0;2.8547,-5.8778,0;.7482,-7.6865,0;.4867,-8.2737,0;-.1818,-8.7594,0;-.8211,-8.8266,0;-3.7627,-7.3297,0;-3.5013,-6.7425,0;-2.8328,-6.2568,0;-2.1935,-6.1896,0;-1.3357,-5.5664,0;-1.0742,-4.9792,0;1.531,-4.4078,0;2.1856,-4.5469,0;-.4057,-4.4934,0;.2336,-4.4263,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7957,-6.9255,0;.1108,-6.3325,0;-3.1253,-8.6837,0;-1.4028,-8.5026,0;1.076,-6.7311,0;2.471,-7.9035,0;3.0205,-8.3485,0;3.4655,-7.7989,0;-4.81,-9.5305,0;-5.0857,-8.5692,0;-5.4285,-9.1877,0;-5.2031,-7.4205,0;-4.3043,-6.9821,0;-4.9729,-6.7519,0;-3.3859,-10.0263,0;-3.9737,-9.2173,0;-4.0843,-9.9157,0;-1.1433,-7.4699,0;-.1487,-7.3653,0;-.5937,-7.9149,0;-2.6625,-7.1941,0;-2.0747,-8.0032,0;-2.7731,-7.8925,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-3.4975,0;1.3675,-3.4975,0;
Duplicates	DB15193_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15193_p7.sdf