CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192367_p0 (2534738)

Formula C₃₁H₃₈N₄O

MW 482.67

InChIKey KLZWBFTXUIUAEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.4211

PSA 45.74

MR 157.972

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.23735

PM7_Total_Energy_ev -5359.90269

PM7_Electronic_Energy_ev -51607.42745

PM7_Dipole_Debye 2.62585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.898

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 520.2

PM7_COSMO_Volue_cubic_ang 615.71

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 7.898

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.0135

PM7_Electronigativity_ev 4.0135

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 2.0733919745140943

OPENEYE_Name (2~{S})-2-[2-[4-(9~{H}-carbazol-2-yl)piperazin-1-yl]ethyl-propyl-amino]tetralin-5-ol

SMILES c1ccc2c(c1)c3ccc(cc3[nH]2)N4CCN(CC4)CCN(C5Cc6cccc(c6CC5)O)CCC

Canonical_SMILES CCCN([C@H]1CCc2c(C1)cccc2O)CCN1CCN(CC1)c1ccc2c(c1)[nH]c1c2cccc1

InChI 1/C31H38N4O/c1-2-14-34(24-10-12-26-23(21-24)6-5-9-31(26)36)18-15-33-16-19-35(20-17-33)25-11-13-28-27-7-3-4-8-29(27)32-30(28)22-25/h3-9,11,13,22,24,32,36H,2,10,12,14-21H2,1H3

InChI_3D 1S/C31H38N4O/c1-2-14-34(24-10-12-26-23(21-24)6-5-9-31(26)36)18-15-33-16-19-35(20-17-33)25-11-13-28-27-7-3-4-8-29(27)32-30(28)22-25/h3-9,11,13,22,24,32,36H,2,10,12,14-21H2,1H3/t24-/m0/s1

AuxInfo 1/0/N:27,28,1,2,3,6,4,7,9,21,8,20,5,30,29,24,25,31,22,23,19,10,13,26,17,14,11,12,15,16,18,32,34,35,33,36/E:(16,17)(19,20)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5;s3;;d4;s5s11;s6;d13;d7s11;s10d12;s8d10;d9s14;s13;s14;s20;;;s22;s23;s19s21;;s27;;s28;s29;s15s16;s17s22s23;s24s25s29;s26s30s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s36;/rC:.3065,-.9587,0;;14.8609,2.9239,0;1.2916,-1.175,0;3.631,-1.1862,0;14.0066,2.3937,0;.6786,.7423,0;4.6229,-.9863,0;14.8347,3.9293,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;13.1257,2.8786,0;13.0981,3.8839,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;13.9541,4.4043,0;12.2738,2.3495,0;12.2187,4.3601,0;11.3611,3.8364,0;6.2382,1.1226,0;6.5838,-.5775,0;7.2231,1.3228,0;7.5687,-.3772,0;11.3886,2.8311,0;12.8207,-1.0756,0;12.1581,-.3265,0;8.8732,.7731,0;11.4956,.4225,0;9.8532,.9724,0;2.4666,1.122,0;5.9234,.1734,0;7.8933,.5739,0;10.8331,1.1716,0;13.9283,5.4039,0;-.0302,-1.3284,0;-.4884,.107,0;15.301,2.6866,0;1.4445,-1.651,0;3.4721,-1.6603,0;14.0196,1.8938,0;.527,1.2188,0;4.954,-1.3609,0;15.2606,4.1911,0;4.4295,1.2094,0;12.6065,1.9763,0;11.9631,1.9578,0;11.8877,4.7348,0;12.5299,4.7514,0;10.8712,3.7366,0;11.1781,4.3017,0;5.7435,1.1956,0;6.2247,1.6224,0;6.7665,-1.0429,0;6.1569,-.8379,0;7.039,1.7877,0;7.6485,1.5856,0;8.0629,-.4531,0;7.5808,-.8771,0;10.8941,2.9047,0;13.1952,-.7443,0;12.4461,-1.4068,0;13.1519,-1.4501,0;11.7836,-.6578,0;12.5327,.0047,0;8.9728,.2832,0;8.7736,1.2631,0;11.1211,.0913,0;11.8702,.7538,0;9.9528,.4824,0;9.7536,1.4623,0;2.4659,1.622,0;13.489,5.6427,0;

Duplicates CHEMBL5192367_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p0.sdf

Formula	C₃₁H₃₈N₄O
MW	482.67
InChIKey	KLZWBFTXUIUAEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.4211
PSA	45.74
MR	157.972
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.23735
PM7_Total_Energy_ev	-5359.90269
PM7_Electronic_Energy_ev	-51607.42745
PM7_Dipole_Debye	2.62585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.898
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	520.2
PM7_COSMO_Volue_cubic_ang	615.71
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	7.898
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.0135
PM7_Electronigativity_ev	4.0135
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	2.0733919745140943
OPENEYE_Name	(2~{S})-2-[2-[4-(9~{H}-carbazol-2-yl)piperazin-1-yl]ethyl-propyl-amino]tetralin-5-ol
SMILES	c1ccc2c(c1)c3ccc(cc3[nH]2)N4CCN(CC4)CCN(C5Cc6cccc(c6CC5)O)CCC
Canonical_SMILES	CCCN([C@H]1CCc2c(C1)cccc2O)CCN1CCN(CC1)c1ccc2c(c1)[nH]c1c2cccc1
InChI	1/C31H38N4O/c1-2-14-34(24-10-12-26-23(21-24)6-5-9-31(26)36)18-15-33-16-19-35(20-17-33)25-11-13-28-27-7-3-4-8-29(27)32-30(28)22-25/h3-9,11,13,22,24,32,36H,2,10,12,14-21H2,1H3
InChI_3D	1S/C31H38N4O/c1-2-14-34(24-10-12-26-23(21-24)6-5-9-31(26)36)18-15-33-16-19-35(20-17-33)25-11-13-28-27-7-3-4-8-29(27)32-30(28)22-25/h3-9,11,13,22,24,32,36H,2,10,12,14-21H2,1H3/t24-/m0/s1
AuxInfo	1/0/N:27,28,1,2,3,6,4,7,9,21,8,20,5,30,29,24,25,31,22,23,19,10,13,26,17,14,11,12,15,16,18,32,34,35,33,36/E:(16,17)(19,20)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;d5;s3;;d4;s5s11;s6;d13;d7s11;s10d12;s8d10;d9s14;s13;s14;s20;;;s22;s23;s19s21;;s27;;s28;s29;s15s16;s17s22s23;s24s25s29;s26s30s31;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s36;/rC:.3065,-.9587,0;;14.8609,2.9239,0;1.2916,-1.175,0;3.631,-1.1862,0;14.0066,2.3937,0;.6786,.7423,0;4.6229,-.9863,0;14.8347,3.9293,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;13.1257,2.8786,0;13.0981,3.8839,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;13.9541,4.4043,0;12.2738,2.3495,0;12.2187,4.3601,0;11.3611,3.8364,0;6.2382,1.1226,0;6.5838,-.5775,0;7.2231,1.3228,0;7.5687,-.3772,0;11.3886,2.8311,0;12.8207,-1.0756,0;12.1581,-.3265,0;8.8732,.7731,0;11.4956,.4225,0;9.8532,.9724,0;2.4666,1.122,0;5.9234,.1734,0;7.8933,.5739,0;10.8331,1.1716,0;13.9283,5.4039,0;-.0302,-1.3284,0;-.4884,.107,0;15.301,2.6866,0;1.4445,-1.651,0;3.4721,-1.6603,0;14.0196,1.8938,0;.527,1.2188,0;4.954,-1.3609,0;15.2606,4.1911,0;4.4295,1.2094,0;12.6065,1.9763,0;11.9631,1.9578,0;11.8877,4.7348,0;12.5299,4.7514,0;10.8712,3.7366,0;11.1781,4.3017,0;5.7435,1.1956,0;6.2247,1.6224,0;6.7665,-1.0429,0;6.1569,-.8379,0;7.039,1.7877,0;7.6485,1.5856,0;8.0629,-.4531,0;7.5808,-.8771,0;10.8941,2.9047,0;13.1952,-.7443,0;12.4461,-1.4068,0;13.1519,-1.4501,0;11.7836,-.6578,0;12.5327,.0047,0;8.9728,.2832,0;8.7736,1.2631,0;11.1211,.0913,0;11.8702,.7538,0;9.9528,.4824,0;9.7536,1.4623,0;2.4659,1.622,0;13.489,5.6427,0;
Duplicates	CHEMBL5192367_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192367_p0.sdf