CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198873 (2541822)

Formula C₃₁H₃₇N₃O₂

MW 483.65

InChIKey ARJHRHVRIHKRNR-UYLYIRGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 6.89658

PSA 103.16

MR 144.019

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.71898

PM7_Total_Energy_ev -5456.78977

PM7_Electronic_Energy_ev -55372.55853

PM7_Dipole_Debye 4.46015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 480.48

PM7_COSMO_Volue_cubic_ang 607.85

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.549

PM7_Global_Hardness_ev 4.2745

PM7_Global_Softness_ev 0.23394549070066675

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.068625

PM7_Electrophilicity_ev 2.974243332553515

OPENEYE_Name 2-amino-6-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-4-(4-hydroxyphenyl)pyridine-3-carbonitrile

SMILES C(#N)c1c(cc(nc1N)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)c6ccc(cc6)O

Canonical_SMILES N#Cc1c(N)nc(cc1c1ccc(cc1)O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O

InChI 1/C31H37N3O2/c1-30-13-11-21(36)15-19(30)5-8-22-25-9-10-27(31(25,2)14-12-26(22)30)28-16-23(24(17-32)29(33)34-28)18-3-6-20(35)7-4-18/h3-7,16,21-22,25-27,35-36H,8-15H2,1-2H3,(H2,33,34)/f/h33H2

InChI_3D 1S/C31H37N3O2/c1-30-13-11-21(36)15-19(30)5-8-22-25-9-10-27(31(25,2)14-12-26(22)30)28-16-23(24(17-32)29(33)34-28)18-3-6-20(35)7-4-18/h3-7,16,21-22,25-27,35-36H,8-15H2,1-2H3,(H2,33,34)/t21-,22-,25-,26-,27+,30-,31-/m0/s1

AuxInfo 1/1/N:30,31,2,3,13,4,5,15,18,17,20,19,21,22,16,6,1,8,14,10,27,24,9,7,26,25,23,11,12,28,29,32,34,33,35,36/E:(3,4)(6,7)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s1;s2d3;d6s7s8;s4d5;s6;d7;;d13;s13;s14;;s17;;;s20;s19;s11s17;s15;s19s24;s18s24;s16s20;s14s21s25;s22s23s26;s28;s29;t1;d11s12;s12;s10;s27;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s34;s34;s35;s36;/rC:1.7328,-.0038,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;0,-3.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0517,4.7891,0;-6.6946,4.0232,0;-5.0615,4.6171,0;-7.6818,4.1926,0;-1.7401,3.1537,0;-2.0878,4.1021,0;-5.0229,1.9513,0;-7.9814,2.4828,0;-6.9919,2.3034,0;-4.0256,1.7788,0;-2.3856,2.3732,0;-4.7158,3.6736,0;-5.3642,2.8991,0;-3.725,3.5018,0;-8.3263,3.4274,0;-6.3509,3.0782,0;-3.3773,2.5535,0;-7.3363,3.2485,0;-2.7334,3.3186,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;0,-4.0104,0;-9.45,4.769,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-6.2233,5.2587,0;-4.5693,4.705,0;-5.0627,5.1171,0;-7.5119,4.6628,0;-8.1149,4.4424,0;-1.4166,2.7725,0;-1.308,3.4054,0;-1.6183,4.2742,0;-2.2599,4.5715,0;-5.5154,1.8651,0;-5.0224,1.4513,0;-8.4739,2.3964,0;-7.9828,1.9828,0;-7.1634,1.8337,0;-6.5582,2.0547,0;-4.1954,1.3085,0;-3.5921,1.5297,0;-2.5572,1.9036,0;-4.5439,3.2041,0;-5.5343,3.3692,0;-3.7698,3.9998,0;-8.7593,3.1773,0;-7.2511,3.7412,0;-7.829,3.3337,0;-7.4214,2.7558,0;-3.116,3.6406,0;-2.3509,2.9966,0;-2.4114,3.7011,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,-4.2604,0;-9.9425,4.6826,0;

Duplicates CHEMBL5198873

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198873.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198873.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198873.sdf

Formula	C₃₁H₃₇N₃O₂
MW	483.65
InChIKey	ARJHRHVRIHKRNR-UYLYIRGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	6.89658
PSA	103.16
MR	144.019
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.71898
PM7_Total_Energy_ev	-5456.78977
PM7_Electronic_Energy_ev	-55372.55853
PM7_Dipole_Debye	4.46015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	480.48
PM7_COSMO_Volue_cubic_ang	607.85
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.549
PM7_Global_Hardness_ev	4.2745
PM7_Global_Softness_ev	0.23394549070066675
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.068625
PM7_Electrophilicity_ev	2.974243332553515
OPENEYE_Name	2-amino-6-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-4-(4-hydroxyphenyl)pyridine-3-carbonitrile
SMILES	C(#N)c1c(cc(nc1N)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)c6ccc(cc6)O
Canonical_SMILES	N#Cc1c(N)nc(cc1c1ccc(cc1)O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
InChI	1/C31H37N3O2/c1-30-13-11-21(36)15-19(30)5-8-22-25-9-10-27(31(25,2)14-12-26(22)30)28-16-23(24(17-32)29(33)34-28)18-3-6-20(35)7-4-18/h3-7,16,21-22,25-27,35-36H,8-15H2,1-2H3,(H2,33,34)/f/h33H2
InChI_3D	1S/C31H37N3O2/c1-30-13-11-21(36)15-19(30)5-8-22-25-9-10-27(31(25,2)14-12-26(22)30)28-16-23(24(17-32)29(33)34-28)18-3-6-20(35)7-4-18/h3-7,16,21-22,25-27,35-36H,8-15H2,1-2H3,(H2,33,34)/t21-,22-,25-,26-,27+,30-,31-/m0/s1
AuxInfo	1/1/N:30,31,2,3,13,4,5,15,18,17,20,19,21,22,16,6,1,8,14,10,27,24,9,7,26,25,23,11,12,28,29,32,34,33,35,36/E:(3,4)(6,7)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s1;s2d3;d6s7s8;s4d5;s6;d7;;d13;s13;s14;;s17;;;s20;s19;s11s17;s15;s19s24;s18s24;s16s20;s14s21s25;s22s23s26;s28;s29;t1;d11s12;s12;s10;s27;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s34;s34;s35;s36;/rC:1.7328,-.0038,0;.8675,-1.4975,0;-.8675,-1.4975,0;.8675,-2.5027,0;-.8675,-2.5027,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;0,-3.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0517,4.7891,0;-6.6946,4.0232,0;-5.0615,4.6171,0;-7.6818,4.1926,0;-1.7401,3.1537,0;-2.0878,4.1021,0;-5.0229,1.9513,0;-7.9814,2.4828,0;-6.9919,2.3034,0;-4.0256,1.7788,0;-2.3856,2.3732,0;-4.7158,3.6736,0;-5.3642,2.8991,0;-3.725,3.5018,0;-8.3263,3.4274,0;-6.3509,3.0782,0;-3.3773,2.5535,0;-7.3363,3.2485,0;-2.7334,3.3186,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;0,-4.0104,0;-9.45,4.769,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-1.3001,.2469,0;-6.2233,5.2587,0;-4.5693,4.705,0;-5.0627,5.1171,0;-7.5119,4.6628,0;-8.1149,4.4424,0;-1.4166,2.7725,0;-1.308,3.4054,0;-1.6183,4.2742,0;-2.2599,4.5715,0;-5.5154,1.8651,0;-5.0224,1.4513,0;-8.4739,2.3964,0;-7.9828,1.9828,0;-7.1634,1.8337,0;-6.5582,2.0547,0;-4.1954,1.3085,0;-3.5921,1.5297,0;-2.5572,1.9036,0;-4.5439,3.2041,0;-5.5343,3.3692,0;-3.7698,3.9998,0;-8.7593,3.1773,0;-7.2511,3.7412,0;-7.829,3.3337,0;-7.4214,2.7558,0;-3.116,3.6406,0;-2.3509,2.9966,0;-2.4114,3.7011,0;1.7365,2.5001,0;2.1673,1.7489,0;.433,-4.2604,0;-9.9425,4.6826,0;
Duplicates	CHEMBL5198873
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198873.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198873.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198873.sdf