CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103554_t1 (3660)

Formula C₃₂H₃₅N₇O₂

MW 549.67

InChIKey KKGLXXSFHVRDPG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.54

logP 5.0415

PSA 72.99

MR 177.375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.76443

PM7_Total_Energy_ev -6293.02278

PM7_Electronic_Energy_ev -65178.40719

PM7_Dipole_Debye 6.79688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.989

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 541.56

PM7_COSMO_Volue_cubic_ang 659.57

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 7.989

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -4.3945

PM7_Electronigativity_ev 4.3945

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 2.6862748991514813

OPENEYE_Name 1,4-bis[4-(2-methoxyphenyl)piperazin-1-yl]-5~{H}-pyridazino[4,5-b]indole

SMILES c1ccc2c(c1)c3c(nnc(c3[nH]2)N4CCN(CC4)c5ccccc5OC)N6CCN(CC6)c7ccccc7OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)c1nnc(c2c1c1ccccc1[nH]2)N1CCN(CC1)c1ccccc1OC

InChI 1/C32H35N7O2/c1-40-27-13-7-5-11-25(27)36-15-19-38(20-16-36)31-29-23-9-3-4-10-24(23)33-30(29)32(35-34-31)39-21-17-37(18-22-39)26-12-6-8-14-28(26)41-2/h3-14,33H,15-22H2,1-2H3

InChI_3D 1S/C32H35N7O2/c1-40-27-13-7-5-11-25(27)36-15-19-38(20-16-36)31-29-23-9-3-4-10-24(23)33-30(29)32(35-34-31)39-21-17-37(18-22-39)26-12-6-8-14-28(26)41-2/h3-14,33H,15-22H2,1-2H3

AuxInfo 1/0/N:31,32,1,2,3,4,5,6,7,8,9,10,11,12,23,24,25,26,27,28,29,30,13,14,15,16,17,18,19,21,20,22,33,35,34,36,37,38,39,40,41/E:(15,16)(17,18)(19,20)(21,22)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10;d11s15;d12s16;s13;d19;s19;d21;;;;;s23;s24;s25;s26;;;s14s21;s22;s20d34;s15s23s24;s16s25s26;s20s27s28;s22s29s30;s17s31;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;/rC:-.3205,-.9605,0;;-.9067,-6.8427,0;-6.7664,5.7546,0;-1.574,-7.5876,0;-6.097,6.4976,0;-1.3124,-1.1604,0;-.6715,.7607,0;-1.2127,-5.8906,0;-6.4632,4.8017,0;-2.5571,-7.3782,0;-5.1145,6.2855,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.1958,-5.6813,0;-5.4806,4.5896,0;-2.873,-6.424,0;-4.8013,5.3304,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-3.4797,-4.5207,0;-1.828,-3.9901,0;-4.2,3.4254,0;-5.8531,2.8995,0;-3.7871,-3.5638,0;-2.1355,-3.0332,0;-3.8953,2.4676,0;-5.5484,1.9417,0;-4.5205,-6.9586,0;-3.1523,5.8604,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.6369,-.9329,0;-2.5017,-4.7292,0;-5.1774,3.6366,0;-3.1165,-2.8153,0;-4.568,1.721,0;-3.8511,-6.2157,0;-3.8238,5.1194,0;.0106,-1.3351,0;.49,.0996,0;-.4177,-6.9468,0;-7.2551,5.8601,0;-1.419,-8.0629,0;-6.2507,6.9734,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-.8774,-5.5196,0;-6.7994,4.4317,0;-2.8907,-7.7507,0;-4.7798,6.657,0;-3.4979,-5.0204,0;-3.975,-4.5891,0;-1.3856,-3.7573,0;-1.5223,-4.3857,0;-4.1804,3.925,0;-3.7045,3.4924,0;-6.2963,2.6679,0;-6.1578,3.2959,0;-4.2289,-3.7979,0;-4.0952,-3.17,0;-2.1144,-2.5336,0;-1.64,-2.9662,0;-3.4528,2.7005,0;-3.5883,2.0729,0;-5.5709,1.4422,0;-6.0441,1.8761,0;-4.1491,-7.2933,0;-4.892,-6.6239,0;-4.8552,-7.3301,0;-3.5228,6.1961,0;-2.7818,5.5246,0;-2.8165,6.2309,0;-2.4775,1.6478,0;

Duplicates CHEMBL103554_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103554_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103554_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103554_t1.sdf

Formula	C₃₂H₃₅N₇O₂
MW	549.67
InChIKey	KKGLXXSFHVRDPG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.54
logP	5.0415
PSA	72.99
MR	177.375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.76443
PM7_Total_Energy_ev	-6293.02278
PM7_Electronic_Energy_ev	-65178.40719
PM7_Dipole_Debye	6.79688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.989
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	541.56
PM7_COSMO_Volue_cubic_ang	659.57
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	7.989
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-4.3945
PM7_Electronigativity_ev	4.3945
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	2.6862748991514813
OPENEYE_Name	1,4-bis[4-(2-methoxyphenyl)piperazin-1-yl]-5~{H}-pyridazino[4,5-b]indole
SMILES	c1ccc2c(c1)c3c(nnc(c3[nH]2)N4CCN(CC4)c5ccccc5OC)N6CCN(CC6)c7ccccc7OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)c1nnc(c2c1c1ccccc1[nH]2)N1CCN(CC1)c1ccccc1OC
InChI	1/C32H35N7O2/c1-40-27-13-7-5-11-25(27)36-15-19-38(20-16-36)31-29-23-9-3-4-10-24(23)33-30(29)32(35-34-31)39-21-17-37(18-22-39)26-12-6-8-14-28(26)41-2/h3-14,33H,15-22H2,1-2H3
InChI_3D	1S/C32H35N7O2/c1-40-27-13-7-5-11-25(27)36-15-19-38(20-16-36)31-29-23-9-3-4-10-24(23)33-30(29)32(35-34-31)39-21-17-37(18-22-39)26-12-6-8-14-28(26)41-2/h3-14,33H,15-22H2,1-2H3
AuxInfo	1/0/N:31,32,1,2,3,4,5,6,7,8,9,10,11,12,23,24,25,26,27,28,29,30,13,14,15,16,17,18,19,21,20,22,33,35,34,36,37,38,39,40,41/E:(15,16)(17,18)(19,20)(21,22)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10;d11s15;d12s16;s13;d19;s19;d21;;;;;s23;s24;s25;s26;;;s14s21;s22;s20d34;s15s23s24;s16s25s26;s20s27s28;s22s29s30;s17s31;s18s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s31;s32;s32;s32;s33;/rC:-.3205,-.9605,0;;-.9067,-6.8427,0;-6.7664,5.7546,0;-1.574,-7.5876,0;-6.097,6.4976,0;-1.3124,-1.1604,0;-.6715,.7607,0;-1.2127,-5.8906,0;-6.4632,4.8017,0;-2.5571,-7.3782,0;-5.1145,6.2855,0;-1.9803,-.4068,0;-1.6599,.5538,0;-2.1958,-5.6813,0;-5.4806,4.5896,0;-2.873,-6.424,0;-4.8013,5.3304,0;-2.9803,-.4033,0;-3.6518,-1.1492,0;-3.2868,.5554,0;-4.2648,.7681,0;-3.4797,-4.5207,0;-1.828,-3.9901,0;-4.2,3.4254,0;-5.8531,2.8995,0;-3.7871,-3.5638,0;-2.1355,-3.0332,0;-3.8953,2.4676,0;-5.5484,1.9417,0;-4.5205,-6.9586,0;-3.1523,5.8604,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.6369,-.9329,0;-2.5017,-4.7292,0;-5.1774,3.6366,0;-3.1165,-2.8153,0;-4.568,1.721,0;-3.8511,-6.2157,0;-3.8238,5.1194,0;.0106,-1.3351,0;.49,.0996,0;-.4177,-6.9468,0;-7.2551,5.8601,0;-1.419,-8.0629,0;-6.2507,6.9734,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-.8774,-5.5196,0;-6.7994,4.4317,0;-2.8907,-7.7507,0;-4.7798,6.657,0;-3.4979,-5.0204,0;-3.975,-4.5891,0;-1.3856,-3.7573,0;-1.5223,-4.3857,0;-4.1804,3.925,0;-3.7045,3.4924,0;-6.2963,2.6679,0;-6.1578,3.2959,0;-4.2289,-3.7979,0;-4.0952,-3.17,0;-2.1144,-2.5336,0;-1.64,-2.9662,0;-3.4528,2.7005,0;-3.5883,2.0729,0;-5.5709,1.4422,0;-6.0441,1.8761,0;-4.1491,-7.2933,0;-4.892,-6.6239,0;-4.8552,-7.3301,0;-3.5228,6.1961,0;-2.7818,5.5246,0;-2.8165,6.2309,0;-2.4775,1.6478,0;
Duplicates	CHEMBL103554_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103554_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103554_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103554_t1.sdf