CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12352 (10105)

Formula C₄₃H₃₆Cl₂N₈O₅

MW 815.71

InChIKey FONKWHRXTPJODV-GMPCDCHFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 58

Number_Rings 10

Number_Bonds 103

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 4.35

logP 9.5254

PSA 185.37

MR 235.579

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.28564

PM7_Total_Energy_ev -9266.63999

PM7_Electronic_Energy_ev -97168.53266

PM7_Dipole_Debye 5.74054

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.082

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 752.9

PM7_COSMO_Volue_cubic_ang 890.97

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 8.082

PM7_Energy_Gap_ev 7.372

PM7_Global_Hardness_ev 3.686

PM7_Global_Softness_ev 0.27129679869777534

PM7_Chemical_Potential_ev -4.396

PM7_Electronigativity_ev 4.396

PM7_Back_Donation_Energy_ev -0.9215

PM7_Electrophilicity_ev 2.6213803581117743

OPENEYE_Name 1,3-bis[2-[(1~{S})-1-(chloromethyl)-5-hydroxy-8-methyl-2,6-dihydro-1~{H}-pyrrolo[3,2-e]indole-3-carbonyl]-1~{H}-indol-5-yl]urea

SMILES c1cc(cc2c1[nH]c(c2)C(=O)N3c4cc(c5c(c4C(C3)CCl)c(c[nH]5)C)O)NC(=O)Nc6ccc7c(c6)cc([nH]7)C(=O)N8c9cc(c1c(c9C(C8)CCl)c(c[nH]1)C)O

Canonical_SMILES ClC[C@@H]1CN(c2c1c1c(C)c[nH]c1c(c2)O)C(=O)c1[nH]c2c(c1)cc(cc2)NC(=O)Nc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@H](c2c1cc(O)c1c2c(C)c[nH]1)CCl

InChI 1/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/f/h48-49H

InChI_3D 1S/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/t23-,24-/m1/s1

AuxInfo 1/1/N:40,41,3,4,1,2,5,6,7,8,9,10,42,43,11,12,36,37,19,20,13,14,38,39,27,28,21,22,31,32,25,26,29,30,15,16,17,18,23,24,33,34,35,57,58,44,45,50,51,46,47,48,49,55,56,52,53,54/E:(1,2)(3,4)(5,6)(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)(44,45)(46,47)(48,49)(50,51)(52,53)(54,55)(56,57)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;s5s7;s6s8;;;d15;d16;d11s15;d12s16;s1d13;s2d14;s15;s16;d9s17;d10s18;s3d5;s4d6;s9d23;s10d24;d7;d8;s31;s32;;;;s17s36;s18s37;s19;s20;s38;s39;s11s23;s12s24;s21s31;s22s32;s25s33s36;s26s34s37;s27s35;s28s35;d33;d34;d35;s29;s30;s42;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s50;s51;s55;s56;/rC:7.7609,-.351,0;14.0115,-.7798,0;8.7434,-.1361,0;13.3342,-.0363,0;8.3826,1.5621,0;12.0438,-1.1979,0;6.5889,1.9502,0;12.6046,-2.9453,0;2.5923,2.0818,0;14.4889,-6.4723,0;;17.588,-7.6764,0;7.4036,1.3581,0;12.71,-1.9437,0;1.5812,.3442,0;16.4993,-6.4792,0;2.5895,.3345,0;16.0035,-5.6011,0;.9156,-.4022,0;17.4785,-6.6824,0;7.0924,.4004,0;13.695,-1.7344,0;1.077,1.2078,0;16.0035,-7.3476,0;3.0937,1.2078,0;14.9951,-5.6011,0;9.0543,.8204,0;12.3503,-.2454,0;1.584,2.0818,0;14.9931,-7.3455,0;5.7741,1.3582,0;13.5247,-3.355,0;4.823,1.6672,0;13.7326,-4.3332,0;10.7023,.2875,0;4.1854,-.0047,0;15.4994,-4.0494,0;3.2641,-.4148,0;16.3152,-4.6422,0;1.1283,-1.3793,0;18.2184,-6.0096,0;4.139,-1.9304,0;17.1903,-3.1268,0;.0999,.9951,0;16.6762,-8.0875,0;6.0854,.4006,0;14.1984,-2.6066,0;4.0799,.9981,0;14.6836,-4.6422,0;10.0321,1.0297,0;11.6802,.4968,0;4.6151,2.6454,0;12.9895,-5.0023,0;10.3946,-.664,0;1.0849,2.9483,0;14.4922,-8.2111,0;4.6389,-2.7965,0;17.6903,-2.2608,0;7.6064,-.8265,0;14.5006,-.6759,0;9.0791,-.5067,0;13.4873,.4396,0;8.5374,2.0376,0;11.5547,-1.3016,0;6.589,2.4502,0;12.1716,-3.1953,0;2.8429,2.5145,0;13.9889,-6.4716,0;-.4318,-.2521,0;18.0222,-7.9243,0;4.6745,.0993,0;4.3399,-.4802,0;15.1648,-3.6779,0;15.8339,-3.6778,0;2.8596,-.7087,0;16.7719,-4.8456,0;1.6169,-1.273,0;.6397,-1.4857,0;1.2346,-1.8679,0;18.5547,-6.3796,0;17.882,-5.6397,0;18.5883,-5.6733,0;3.706,-2.1804,0;4.572,-1.6804,0;17.6233,-3.3768,0;16.7573,-2.8767,0;-.2733,1.3279,0;16.5746,-8.577,0;5.7914,-.0039,0;14.6957,-2.6589,0;10.186,1.5055,0;11.834,.9725,0;.5849,2.9489,0;14.7418,-8.6443,0;

Duplicates DB12352

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12352.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12352.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12352.sdf

Formula	C₄₃H₃₆Cl₂N₈O₅
MW	815.71
InChIKey	FONKWHRXTPJODV-GMPCDCHFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	58
Number_Rings	10
Number_Bonds	103
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	4.35
logP	9.5254
PSA	185.37
MR	235.579
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.28564
PM7_Total_Energy_ev	-9266.63999
PM7_Electronic_Energy_ev	-97168.53266
PM7_Dipole_Debye	5.74054
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.082
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	752.9
PM7_COSMO_Volue_cubic_ang	890.97
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	8.082
PM7_Energy_Gap_ev	7.372
PM7_Global_Hardness_ev	3.686
PM7_Global_Softness_ev	0.27129679869777534
PM7_Chemical_Potential_ev	-4.396
PM7_Electronigativity_ev	4.396
PM7_Back_Donation_Energy_ev	-0.9215
PM7_Electrophilicity_ev	2.6213803581117743
OPENEYE_Name	1,3-bis[2-[(1~{S})-1-(chloromethyl)-5-hydroxy-8-methyl-2,6-dihydro-1~{H}-pyrrolo[3,2-e]indole-3-carbonyl]-1~{H}-indol-5-yl]urea
SMILES	c1cc(cc2c1[nH]c(c2)C(=O)N3c4cc(c5c(c4C(C3)CCl)c(c[nH]5)C)O)NC(=O)Nc6ccc7c(c6)cc([nH]7)C(=O)N8c9cc(c1c(c9C(C8)CCl)c(c[nH]1)C)O
Canonical_SMILES	ClC[C@@H]1CN(c2c1c1c(C)c[nH]c1c(c2)O)C(=O)c1[nH]c2c(c1)cc(cc2)NC(=O)Nc1ccc2c(c1)cc([nH]2)C(=O)N1C[C@H](c2c1cc(O)c1c2c(C)c[nH]1)CCl
InChI	1/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/f/h48-49H
InChI_3D	1S/C43H36Cl2N8O5/c1-19-15-46-39-33(54)11-31-37(35(19)39)23(13-44)17-52(31)41(56)29-9-21-7-25(3-5-27(21)50-29)48-43(58)49-26-4-6-28-22(8-26)10-30(51-28)42(57)53-18-24(14-45)38-32(53)12-34(55)40-36(38)20(2)16-47-40/h3-12,15-16,23-24,46-47,50-51,54-55H,13-14,17-18H2,1-2H3,(H2,48,49,58)/t23-,24-/m1/s1
AuxInfo	1/1/N:40,41,3,4,1,2,5,6,7,8,9,10,42,43,11,12,36,37,19,20,13,14,38,39,27,28,21,22,31,32,25,26,29,30,15,16,17,18,23,24,33,34,35,57,58,44,45,50,51,46,47,48,49,55,56,52,53,54/E:(1,2)(3,4)(5,6)(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)(44,45)(46,47)(48,49)(50,51)(52,53)(54,55)(56,57)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;;;;s5s7;s6s8;;;d15;d16;d11s15;d12s16;s1d13;s2d14;s15;s16;d9s17;d10s18;s3d5;s4d6;s9d23;s10d24;d7;d8;s31;s32;;;;s17s36;s18s37;s19;s20;s38;s39;s11s23;s12s24;s21s31;s22s32;s25s33s36;s26s34s37;s27s35;s28s35;d33;d34;d35;s29;s30;s42;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s36;s36;s37;s37;s38;s39;s40;s40;s40;s41;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s50;s51;s55;s56;/rC:7.7609,-.351,0;14.0115,-.7798,0;8.7434,-.1361,0;13.3342,-.0363,0;8.3826,1.5621,0;12.0438,-1.1979,0;6.5889,1.9502,0;12.6046,-2.9453,0;2.5923,2.0818,0;14.4889,-6.4723,0;;17.588,-7.6764,0;7.4036,1.3581,0;12.71,-1.9437,0;1.5812,.3442,0;16.4993,-6.4792,0;2.5895,.3345,0;16.0035,-5.6011,0;.9156,-.4022,0;17.4785,-6.6824,0;7.0924,.4004,0;13.695,-1.7344,0;1.077,1.2078,0;16.0035,-7.3476,0;3.0937,1.2078,0;14.9951,-5.6011,0;9.0543,.8204,0;12.3503,-.2454,0;1.584,2.0818,0;14.9931,-7.3455,0;5.7741,1.3582,0;13.5247,-3.355,0;4.823,1.6672,0;13.7326,-4.3332,0;10.7023,.2875,0;4.1854,-.0047,0;15.4994,-4.0494,0;3.2641,-.4148,0;16.3152,-4.6422,0;1.1283,-1.3793,0;18.2184,-6.0096,0;4.139,-1.9304,0;17.1903,-3.1268,0;.0999,.9951,0;16.6762,-8.0875,0;6.0854,.4006,0;14.1984,-2.6066,0;4.0799,.9981,0;14.6836,-4.6422,0;10.0321,1.0297,0;11.6802,.4968,0;4.6151,2.6454,0;12.9895,-5.0023,0;10.3946,-.664,0;1.0849,2.9483,0;14.4922,-8.2111,0;4.6389,-2.7965,0;17.6903,-2.2608,0;7.6064,-.8265,0;14.5006,-.6759,0;9.0791,-.5067,0;13.4873,.4396,0;8.5374,2.0376,0;11.5547,-1.3016,0;6.589,2.4502,0;12.1716,-3.1953,0;2.8429,2.5145,0;13.9889,-6.4716,0;-.4318,-.2521,0;18.0222,-7.9243,0;4.6745,.0993,0;4.3399,-.4802,0;15.1648,-3.6779,0;15.8339,-3.6778,0;2.8596,-.7087,0;16.7719,-4.8456,0;1.6169,-1.273,0;.6397,-1.4857,0;1.2346,-1.8679,0;18.5547,-6.3796,0;17.882,-5.6397,0;18.5883,-5.6733,0;3.706,-2.1804,0;4.572,-1.6804,0;17.6233,-3.3768,0;16.7573,-2.8767,0;-.2733,1.3279,0;16.5746,-8.577,0;5.7914,-.0039,0;14.6957,-2.6589,0;10.186,1.5055,0;11.834,.9725,0;.5849,2.9489,0;14.7418,-8.6443,0;
Duplicates	DB12352
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12352.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12352.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12352.sdf