CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107817_t0 (8362)

Formula C₃₇H₃₇N₇O₃

MW 627.74

InChIKey HRXLCWSIQGZEGT-BASFAYMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.52

logP 5.3744

PSA 147.39

MR 189.383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.3751

PM7_Total_Energy_ev -7230.74506

PM7_Electronic_Energy_ev -86792.58325

PM7_Dipole_Debye 2.99097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.411

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 544.08

PM7_COSMO_Volue_cubic_ang 768.93

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 8.411

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 2.539451091786213

OPENEYE_Name (4~{R},5~{S},6~{S},7~{R})-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(1~{H}-pyrazol-3-yl)-1~{H}-indazol-5-yl]methyl]-1,3-diazepan-2-one

SMILES c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4c(c3)c(n[nH]4)c5cc[nH]n5)Cc6cccc(c6)N)Cc7ccccc7)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1ccc2c(c1)c(n[nH]2)c1n[nH]cc1)Cc1cccc(c1)N

InChI 1/C37H37N7O3/c38-28-13-7-12-26(18-28)22-43-32(20-24-8-3-1-4-9-24)35(45)36(46)33(21-25-10-5-2-6-11-25)44(37(43)47)23-27-14-15-30-29(19-27)34(42-41-30)31-16-17-39-40-31/h1-19,32-33,35-36,45-46H,20-23,38H2,(H,39,40)(H,41,42)/f/h39,41H

InChI_3D 1S/C37H37N7O3/c38-28-13-7-12-26(18-28)22-43-32(20-24-8-3-1-4-9-24)35(45)36(46)33(21-25-10-5-2-6-11-25)44(37(43)47)23-27-14-15-30-29(19-27)34(42-41-30)31-16-17-39-40-31/h1-19,32-33,35-36,45-46H,20-23,38H2,(H,39,40)(H,41,42)/t32-,33-,35+,36+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,7,10,11,8,9,12,15,13,14,16,19,18,17,35,34,37,36,22,21,24,23,26,20,25,27,33,32,28,31,30,29,44,40,38,41,39,43,42,47,46,45/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;d13;s7;;;;d16;s17;d8s9;d10s11;s13d17;s12d18;s14d20;d15s18;s16;s20s27;;;s30;s30;s31;s21s32;s22s33;s23;s24;d27;d28;s19s38;s25s39;s29s32s36;s29s33s37;s26;d29;s30;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s41;s44;s44;s46;s47;/rC:-5.0467,2.6192,0;-8.5845,-4.3209,0;-5.3417,1.6637,0;-4.0731,2.8472,0;-7.8536,-5.0035,0;-8.3644,-3.3454,0;-2.8368,-6.6665,0;-4.656,.9286,0;-3.3874,2.1122,0;-6.893,-4.7076,0;-7.4037,-3.0495,0;-3.1286,-5.71,0;0,1.0058,0;.868,1.5137,0;-1.8569,-6.8904,0;2.4125,-2.0708,0;.868,-.4979,0;-1.4705,-5.199,0;3.0008,-2.8813,0;1.736,-.0013,0;-3.6754,1.1492,0;-6.6632,-3.7291,0;;-2.4504,-4.9751,0;1.736,1.0058,0;-1.1687,-6.1577,0;3.0028,-1.2637,0;2.6938,-.3126,0;-2.3035,-2.3819,0;-4.1672,-1.1114,0;-4.5342,-2.0493,0;-3.2128,-.8126,0;-4.035,-2.9195,0;-2.4816,-.1305,0;-5.7075,-3.4347,0;-.8653,-.5012,0;-2.7463,-4.0199,0;3.9551,-1.57,0;3.2858,.5022,0;3.9543,-2.5746,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-3.0423,-3.0647,0;-.1938,-6.3805,0;-1.3729,-2.7477,0;-5.8981,-.8542,0;-5.3603,-1.4858,0;-5.3878,2.9848,0;-9.0623,-4.4681,0;-5.829,1.5518,0;-3.9277,3.3256,0;-7.9658,-5.4908,0;-8.7313,-3.0057,0;-3.1775,-7.0324,0;-4.8035,.4509,0;-2.9005,2.2262,0;-6.5276,-5.0489,0;-7.2937,-2.5617,0;-3.6161,-5.5986,0;-.4337,1.2545,0;.868,2.0137,0;-1.711,-7.3686,0;1.9125,-2.0699,0;.8677,-.9979,0;-1.1314,-4.8315,0;2.8455,-3.3566,0;-4.2061,-.6129,0;-4.9012,-2.3888,0;-3.4643,-.3805,0;-3.9966,-3.418,0;-2.1405,-.4961,0;-2.116,.2106,0;-5.5603,-3.9125,0;-5.8547,-2.9568,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2687,-3.8719,0;-3.2239,-4.1678,0;4.3582,-2.8692,0;2.8483,1.7923,0;.1463,-6.014,0;-.0466,-6.8583,0;-6.0818,-.3891,0;-5.8108,-1.7026,0;

Duplicates CHEMBL107817_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107817_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107817_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107817_t0.sdf

Formula	C₃₇H₃₇N₇O₃
MW	627.74
InChIKey	HRXLCWSIQGZEGT-BASFAYMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.52
logP	5.3744
PSA	147.39
MR	189.383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.3751
PM7_Total_Energy_ev	-7230.74506
PM7_Electronic_Energy_ev	-86792.58325
PM7_Dipole_Debye	2.99097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.411
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	544.08
PM7_COSMO_Volue_cubic_ang	768.93
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	8.411
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	2.539451091786213
OPENEYE_Name	(4~{R},5~{S},6~{S},7~{R})-1-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-[[3-(1~{H}-pyrazol-3-yl)-1~{H}-indazol-5-yl]methyl]-1,3-diazepan-2-one
SMILES	c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc4c(c3)c(n[nH]4)c5cc[nH]n5)Cc6cccc(c6)N)Cc7ccccc7)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(C(=O)N([C@@H]1Cc1ccccc1)Cc1ccc2c(c1)c(n[nH]2)c1n[nH]cc1)Cc1cccc(c1)N
InChI	1/C37H37N7O3/c38-28-13-7-12-26(18-28)22-43-32(20-24-8-3-1-4-9-24)35(45)36(46)33(21-25-10-5-2-6-11-25)44(37(43)47)23-27-14-15-30-29(19-27)34(42-41-30)31-16-17-39-40-31/h1-19,32-33,35-36,45-46H,20-23,38H2,(H,39,40)(H,41,42)/f/h39,41H
InChI_3D	1S/C37H37N7O3/c38-28-13-7-12-26(18-28)22-43-32(20-24-8-3-1-4-9-24)35(45)36(46)33(21-25-10-5-2-6-11-25)44(37(43)47)23-27-14-15-30-29(19-27)34(42-41-30)31-16-17-39-40-31/h1-19,32-33,35-36,45-46H,20-23,38H2,(H,39,40)(H,41,42)/t32-,33-,35+,36+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,7,10,11,8,9,12,15,13,14,16,19,18,17,35,34,37,36,22,21,24,23,26,20,25,27,33,32,28,31,30,29,44,40,38,41,39,43,42,47,46,45/E:(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;;d13;s7;;;;d16;s17;d8s9;d10s11;s13d17;s12d18;s14d20;d15s18;s16;s20s27;;;s30;s30;s31;s21s32;s22s33;s23;s24;d27;d28;s19s38;s25s39;s29s32s36;s29s33s37;s26;d29;s30;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s41;s44;s44;s46;s47;/rC:-5.0467,2.6192,0;-8.5845,-4.3209,0;-5.3417,1.6637,0;-4.0731,2.8472,0;-7.8536,-5.0035,0;-8.3644,-3.3454,0;-2.8368,-6.6665,0;-4.656,.9286,0;-3.3874,2.1122,0;-6.893,-4.7076,0;-7.4037,-3.0495,0;-3.1286,-5.71,0;0,1.0058,0;.868,1.5137,0;-1.8569,-6.8904,0;2.4125,-2.0708,0;.868,-.4979,0;-1.4705,-5.199,0;3.0008,-2.8813,0;1.736,-.0013,0;-3.6754,1.1492,0;-6.6632,-3.7291,0;;-2.4504,-4.9751,0;1.736,1.0058,0;-1.1687,-6.1577,0;3.0028,-1.2637,0;2.6938,-.3126,0;-2.3035,-2.3819,0;-4.1672,-1.1114,0;-4.5342,-2.0493,0;-3.2128,-.8126,0;-4.035,-2.9195,0;-2.4816,-.1305,0;-5.7075,-3.4347,0;-.8653,-.5012,0;-2.7463,-4.0199,0;3.9551,-1.57,0;3.2858,.5022,0;3.9543,-2.5746,0;2.6938,1.3168,0;-2.3796,-1.3783,0;-3.0423,-3.0647,0;-.1938,-6.3805,0;-1.3729,-2.7477,0;-5.8981,-.8542,0;-5.3603,-1.4858,0;-5.3878,2.9848,0;-9.0623,-4.4681,0;-5.829,1.5518,0;-3.9277,3.3256,0;-7.9658,-5.4908,0;-8.7313,-3.0057,0;-3.1775,-7.0324,0;-4.8035,.4509,0;-2.9005,2.2262,0;-6.5276,-5.0489,0;-7.2937,-2.5617,0;-3.6161,-5.5986,0;-.4337,1.2545,0;.868,2.0137,0;-1.711,-7.3686,0;1.9125,-2.0699,0;.8677,-.9979,0;-1.1314,-4.8315,0;2.8455,-3.3566,0;-4.2061,-.6129,0;-4.9012,-2.3888,0;-3.4643,-.3805,0;-3.9966,-3.418,0;-2.1405,-.4961,0;-2.116,.2106,0;-5.5603,-3.9125,0;-5.8547,-2.9568,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2687,-3.8719,0;-3.2239,-4.1678,0;4.3582,-2.8692,0;2.8483,1.7923,0;.1463,-6.014,0;-.0466,-6.8583,0;-6.0818,-.3891,0;-5.8108,-1.7026,0;
Duplicates	CHEMBL107817_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107817_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107817_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107817_t0.sdf